methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate

C20H28N2O6 — CID 22660096

IUPACmethyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate
SMILESCOCCC1(C(=O)N(C)C(Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CCCC1
InChIInChI=1S/C20H28N2O6/c1-21(19(24)20(12-13-27-2)10-4-5-11-20)17(18(23)28-3)14-15-6-8-16(9-7-15)22(25)26/h6-9,17H,4-5,10-14H2,1-3H3
InChIKeyHDVJSHKBKWJQRP-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.73
Rot. Bonds9

About methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate

methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate (PubChem CID 22660096) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate
PubChem CID22660096
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namemethyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate
SMILESCOCCC1(C(=O)N(C)C(Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CCCC1
InChIInChI=1S/C20H28N2O6/c1-21(19(24)20(12-13-27-2)10-4-5-11-20)17(18(23)28-3)14-15-6-8-16(9-7-15)22(25)26/h6-9,17H,4-5,10-14H2,1-3H3
InChIKeyHDVJSHKBKWJQRP-UHFFFAOYSA-N
XLogP2.73
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]propanoate
CID 54253916
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate
CID 161051928
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
(2S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]-methylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 142645773
2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
CID 22491987
methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 162081931
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate (CID 22660096) is methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate is COCCC1(C(=O)N(C)C(Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CCCC1.
What is the InChIKey of methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate?
The InChIKey is HDVJSHKBKWJQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-21(19(24)20(12-13-27-2)10-4-5-11-20)17(18(23)28-3)14-15-6-8-16(9-7-15)22(25)26/h6-9,17H,4-5,10-14H2,1-3H3.
What are the key properties of methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate?
methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate has a molecular weight of 392.45 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]-methylamino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 22660096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).